(7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C26H21ClF3N5O4 — CID 167409687

About (7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167409687) has the molecular formula C26H21ClF3N5O4 and a molecular weight of 562.95 g/mol. Its IUPAC name is (7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167409687
• Molecular Formula: C26H21ClF3N5O4
• Molecular Weight: 562.95 g/mol
• Exact Mass: 562.14
• IUPAC Name: (7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: [2H]C([2H])([2H])N1C(=O)[C@H]2CN(C(=O)C=C)CCN2c2c1c(=O)n([C@H]1CC1(F)F)c1nc(-c3c(O)cccc3F)c(Cl)cc21
• InChI: InChI=1S/C26H21ClF3N5O4/c1-3-18(37)33-7-8-34-15(11-33)24(38)32(2)22-21(34)12-9-13(27)20(19-14(28)5-4-6-16(19)36)31-23(12)35(25(22)39)17-10-26(17,29)30/h3-6,9,15,17,36H,1,7-8,10-11H2,2H3/t15-,17+/m1/s1/i2D3
• InChIKey: ISGAPRJPPRDKDM-LZAUSUBESA-N
• XLogP: 3.32
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.95
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167409687) is (7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is [2H]C([2H])([2H])N1C(=O)[C@H]2CN(C(=O)C=C)CCN2c2c1c(=O)n([C@H]1CC1(F)F)c1nc(-c3c(O)cccc3F)c(Cl)cc21.

What is the InChIKey of (7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is ISGAPRJPPRDKDM-LZAUSUBESA-N. The full InChI is InChI=1S/C26H21ClF3N5O4/c1-3-18(37)33-7-8-34-15(11-33)24(38)32(2)22-21(34)12-9-13(27)20(19-14(28)5-4-6-16(19)36)31-23(12)35(25(22)39)17-10-26(17,29)30/h3-6,9,15,17,36H,1,7-8,10-11H2,2H3/t15-,17+/m1/s1/i2D3.

What are the key properties of (7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 562.95 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-16-chloro-12-[(1S)-2,2-difluorocyclopropyl]-15-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167409687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).